Class Scine::Utils::AtomsOrbitalsIndexes¶

class AtomsOrbitalsIndexes¶

Structure containing the information about AO indexes and their corresponding atom indexes. TODO: separate state from construction (addAtom). In principle nextAtom_ and nextAO_ shouldn’t be members of this class.

Public Functions

void addAtom(int nAOs)¶: Add an atom with nAOs atomic orbitals (for setup).

void clear()¶: Clear the structure.

void setSize(int nAtoms)¶: Sets the new number of atoms and resizes members. It is advised to call clear() before.

int getNAtoms() const¶: Get the total number of atoms.

int getNAtomicOrbitals() const¶: Get the total number of atomic orbitals.

int getNOrbitals(int atomicIndex) const¶: Get the number of atomic orbitals for a given atom index.

int getFirstOrbitalIndex(int atomicIndex) const¶: Get the index of the first atomic orbital for a given atom index.